GENERAL INFO

Title: 000186251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.264748247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0108 -6.3468 0.0242 7.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2617 -111.6278 -119.0448 -20.3133 0.1089 0.0280

JOB |

Energies

Energy Value Units
SCF Done: -841.264751254 Eh
Zero-point correction 0.221617 Eh
Thermal correction to Energy 0.235869 Eh
Thermal correction to Enthalpy 0.236813 Eh
Thermal correction to Gibbs Free Energy 0.179957 Eh
Sum of electronic and zero-point Energies -841.043134 Eh
Sum of electronic and thermal Energies -841.028883 Eh
Sum of electronic and thermal Enthalpies -841.027938 Eh
Sum of electronic and thermal Free Energies -841.084795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0671 6.3198 0.0035 7.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5366 -110.9227 -119.0444 20.2383 0.0042 -0.0112

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